TDR Targets

Basic information

Technical information

TDR Targets ID: 1442832
Name: 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N -(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)ac etamide
MW: 401.479 | Formula: C20H23N3O4S
H donors: 1 H acceptors: 3 LogP: 2.07 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(Cc1cccs1)Cc1ccco1)CN1C(=O)NC2(C1=O)CCCCC2
InChi: 1S/C20H23N3O4S/c24-17(14-23-18(25)20(21-19(23)26)8-2-1-3-9-20)22(12-15-6-4-10-27-15)13-16-7-5-11-28-16/h4-7,10-11H,1-3,8-9,12-14H2,(H,21,26)
InChiKey: IHLOMFMYOODZOS-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-furylmethyl)-N-(2-thienylmethyl)acetamide
2-(2,4-diketo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-furylmethyl)-N-(2-thienylmethyl)acetamide
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)ethanamide
ZINC08071447
T5537057

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0264	0.0381	0.1465
Brugia malayi	amine oxidase, flavin-containing family protein	0.0414	0.0639	0.2456
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0264	0.0381	0.1465
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0405	0.0432
Echinococcus multilocularis		0.0414	0.0639	0.2444
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0033	0.0125
Mycobacterium ulcerans	dehydrogenase	0.0414	0.0639	0.0635
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0004	0.0015
Mycobacterium ulcerans	oxidoreductase	0.0414	0.0639	0.0635
Loa Loa (eye worm)	hypothetical protein	0.0414	0.0639	0.2456
Loa Loa (eye worm)	hypothetical protein	0.0414	0.0639	0.2456
Brugia malayi	beta-lactamase family protein	0.0043	0.0004	0.0015
Loa Loa (eye worm)	acetylcholinesterase 1	0.1561	0.2601	1
Leishmania major	UDP-galactopyranose mutase	0.0414	0.0639	1
Schistosoma mansoni	amine oxidase	0.0414	0.0639	0.2456
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0414	0.0639	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0414	0.0639	1
Schistosoma mansoni	acetylcholinesterase	0.0264	0.0381	0.1465
Brugia malayi	Carboxylesterase family protein	0.1561	0.2601	1
Brugia malayi	Carboxylesterase family protein	0.0264	0.0381	0.1465
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0414	0.0639	0.2444
Onchocerca volvulus		0.0264	0.0381	0.5939
Echinococcus multilocularis	neuroligin	0.0264	0.0381	0.1452
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.547	0.9291	1
Loa Loa (eye worm)	hypothetical protein	0.0414	0.0639	0.2456
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0004	0.0015
Loa Loa (eye worm)	carboxylesterase	0.0264	0.0381	0.1465
Loa Loa (eye worm)	carboxylesterase	0.0264	0.0381	0.1465
Echinococcus multilocularis	geminin	0.0205	0.028	0.1062
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0004	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0033	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0414	0.0639	0.2456
Schistosoma mansoni	amine oxidase	0.0414	0.0639	0.2456
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.5885	1	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0004	0.0015
Echinococcus granulosus	geminin	0.0205	0.028	0.1062
Echinococcus granulosus	carboxylesterase 5A	0.1561	0.2601	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0264	0.0381	0.0406
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0264	0.0381	0.1465
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0004	0.0015
Echinococcus multilocularis	acetylcholinesterase	0.1561	0.2601	1
Schistosoma mansoni	amine GPCR	0.0361	0.0548	0.2107
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0381	0.1465
Brugia malayi	Carboxylesterase family protein	0.0264	0.0381	0.1465
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0004	0.0015
Echinococcus multilocularis	carboxylesterase 5A	0.1561	0.2601	1
Brugia malayi	Carboxylesterase family protein	0.1561	0.2601	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0264	0.0381	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0004	0.0015
Onchocerca volvulus		0.0414	0.0639	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0264	0.0381	1
Mycobacterium tuberculosis	Possible oxidoreductase	0.0414	0.0639	0.0684
Brugia malayi	Carboxylesterase family protein	0.0264	0.0381	0.1465
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0414	0.0639	0.0635
Brugia malayi	beta-lactamase	0.0043	0.0004	0.0015
Echinococcus multilocularis	para nitrobenzyl esterase	0.0264	0.0381	0.1452
Brugia malayi	SWIRM domain containing protein	0.0414	0.0639	0.2456
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0414	0.0639	0.5
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0381	0.1465
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0004	0.0015
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0414	0.0639	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0033	0.0125
Schistosoma mansoni	BC026374 protein (S09 family)	0.0264	0.0381	0.1465
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0381	0.1465
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0264	0.0381	0.1465
Plasmodium vivax	hypothetical protein, conserved	0.0414	0.0639	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0414	0.0639	1
Echinococcus multilocularis	acetylcholinesterase	0.1561	0.2601	1
Brugia malayi	hypothetical protein	0.0414	0.0639	0.2456
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0414	0.0639	0.0684
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0004	0.0015
Schistosoma mansoni	hypothetical protein	0.0205	0.028	0.1076
Onchocerca volvulus		0.0264	0.0381	0.5939
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0033	0.0125
Plasmodium vivax	hypothetical protein, conserved	0.0414	0.0639	1
Loa Loa (eye worm)	carboxylesterase	0.1561	0.2601	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0414	0.0639	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0264	0.0381	0.1465
Loa Loa (eye worm)	hypothetical protein	0.0414	0.0639	0.2456
Onchocerca volvulus		0.0264	0.0381	0.5939
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0264	0.0381	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0004	0.0015
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0414	0.0639	0.2444
Loa Loa (eye worm)	hypothetical protein	0.0414	0.0639	0.2456
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0381	0.1465
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1561	0.2601	1
Echinococcus granulosus	acetylcholinesterase	0.1561	0.2601	1
Schistosoma mansoni	gliotactin	0.0264	0.0381	0.1465
Onchocerca volvulus		0.0264	0.0381	0.5939
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0414	0.0639	0.2456
Loa Loa (eye worm)	hypothetical protein	0.1561	0.2601	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0264	0.0381	0.1452
Echinococcus granulosus	BC026374 protein S09 family	0.0264	0.0381	0.1452
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0381	0.1465
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0414	0.0639	0.2444
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0004	0.0015
Brugia malayi	Carboxylesterase family protein	0.0264	0.0381	0.1465
Mycobacterium ulcerans	monoamine oxidase	0.0414	0.0639	0.0635
Echinococcus granulosus	neuroligin	0.0264	0.0381	0.1452
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0414	0.0639	1
Onchocerca volvulus		0.0264	0.0381	0.5939
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0004	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0381	0.1465
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0414	0.0639	0.5
Mycobacterium ulcerans	carboxylesterase, LipT	0.0264	0.0381	0.0377
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0264	0.0381	0.1452
Toxoplasma gondii	histone lysine-specific demethylase	0.0414	0.0639	1
Schistosoma mansoni	hypothetical protein	0.0205	0.028	0.1076
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0414	0.0639	0.2456
Trichomonas vaginalis	spcc417.12 protein, putative	0.0264	0.0381	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0004	0.0015
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0264	0.0381	0.1452
Loa Loa (eye worm)	hypothetical protein	0.1561	0.2601	1
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0381	0.1465
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0264	0.0381	0.0406
Plasmodium falciparum	protoporphyrinogen oxidase	0.0414	0.0639	0.5
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0414	0.0639	0.2444
Echinococcus granulosus	acetylcholinesterase	0.1561	0.2601	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0414	0.0639	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	0.92 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1592869

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1442832